Information card for entry 4303479

Structure parameters

• Formula: C54 H72 Fe N22 O13 S
• Calculated formula: C54 H60 Fe N22 O13 S
• SMILES: S(=O)(=O)([O-])[O-].c1cc2c3ccc(N)c[n]3[Fe]34([n]2cc1N)([n]1cc(ccc1c1ccc(N)c[n]31)N)[n]1cc(ccc1c1ccc(N)c[n]41)N.N(C(=O)NCCN(CCNC(=O)Nc1cnccc1)CCNC(=O)Nc1cnccc1)c1cnccc1.O.O.O.O.O.O
• Title of publication: Full- or Half-Encapsulation of Sulfate Anion by a Tris(3-pyridylurea) Receptor: Effect of the Secondary Coordination Sphere
• Authors of publication: Fuyu Zhuge; Biao Wu; Jianjun Liang; Jin Yang; Yanyan Liu; Chuandong Jia; Christoph Janiak; Ning Tang; Xiao-Juan Yang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10249 - 10256
• a: 14.1477 ± 0.0004 Å
• b: 14.1477 ± 0.0004 Å
• c: 18.8263 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3263.38 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1935
• Weighted residual factors for all reflections included in the refinement: 0.235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No